TestBond.f90

PROGRAM TestBond

  use ChemicalSystem
  use Conformation
  use Dynamics
  use OMPTools
  use TimeTools

IMPLICIT NONE

LOGICAL :: noError = .FALSE.

CALL PrintTimeAndDate

call OMP_setup(noError)
if (noError .EQV. .FALSE.) STOP "DIED: CANNOT SET UP OMP"

CALL InitialiseWallClock()
CALL StartWallClock()

CALL CreateChemicalSystem(3,2,1,0)

!Fill the created arrays of ChemicalSystem with their values - replace with read
Elements(1) = "H "
Elements(2) = "O "
Elements(3) = "H "

AtomicMasses(1) = 1.00794d0
AtomicMasses(2) = 15.9994d0
AtomicMasses(3) = 1.00794d0

BondIDS(1,1) = 1
BondIDS(1,2) = 2
BondIDs(2,1) = 2
BondIDs(2,2) = 3
AngleIDs(1,1) = 1
AngleIDs(1,2) = 2
AngleIDs(1,3) = 3

BondTypes(:) = "HARM"
BondForceConstants(:)  = 50.00d0
BondReferences(:)      =  1.00d0
AngleTypes(:) = "HARM"
AngleForceConstants(:) = 100.00d0
AngleReferences(:)     =  1.21d0

call CreateConformation

CartCoords(1,1) = 0.00d0; CartCoords(1,2) = 0.00d0; CartCoords(1,3) = 0.0d0;
CartCoords(2,1) = 0.95d0; CartCoords(2,2) = 0.00d0; CartCoords(2,3) = 0.0d0;
CartCoords(3,1) = 1.18786100427d0; CartCoords(3,2) = 0.91974025825d0; CartCoords(3,3) = 0.0d0;

!call CartesianToRedundantInternal
!call PrintRedundantCoordinates

call MeasureWallClock("START OF DYNAMICS")
call VelocityVerlet(0.001d-1,500)
call MeasureWallClock("END OF DYNAMICS")
call PrintWallTime(.FALSE.)

call DestroyConformation
call DestroyChemicalSystem
call OMP_teardown

CALL MeasureWallClock("END OF PROGRAM");
CALL PrintWallTime(.TRUE.);
CALL PrintTimeAndDate()

END PROGRAM TestBond